oxalic acid cyanide

C3H2NO4- — CID 172864247

IUPACoxalic acid cyanide
SMILESO=C(O)C(=O)O.[C-]#N
InChIInChI=1S/C2H2O4.CN/c3-1(4)2(5)6;1-2/h(H,3,4)(H,5,6);/q;-1
InChIKeyZTRDRVAAZRJIDK-UHFFFAOYSA-N
MW116.05 g/mol
LogP-0.75
Rot. Bonds

About oxalic acid cyanide

oxalic acid cyanide (PubChem CID 172864247) has the molecular formula C3H2NO4- and a molecular weight of 116.05 g/mol. Its IUPAC name is oxalic acid cyanide.

Molecular Properties

Compound Nameoxalic acid cyanide
PubChem CID172864247
Molecular FormulaC3H2NO4-
Molecular Weight116.05 g/mol
Exact Mass116.00
IUPAC Nameoxalic acid cyanide
SMILESO=C(O)C(=O)O.[C-]#N
InChIInChI=1S/C2H2O4.CN/c3-1(4)2(5)6;1-2/h(H,3,4)(H,5,6);/q;-1
InChIKeyZTRDRVAAZRJIDK-UHFFFAOYSA-N
XLogP-0.75
TPSA98.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500116.05
LogP ≤ 5-0.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze oxalic acid cyanide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

magnesium oxalic acid
CID 54611841
oxalic acid;trihydrochloride
CID 140553783
californium;oxalic acid
CID 87427078
oxalic acid;hydrochloride
CID 173369286
oxalic acid;thorium
CID 25199595
europium;oxalic acid
CID 90472147
potassium;azane;carbonic acid;cyanide
CID 174970774
lithium;oxalic acid;chloride
CID 175547992
azane;oxalic acid;dihydrate
CID 173006602
oxalic acid;zirconium;hydrate
CID 91886498
indigane;λ2-stannane;oxalic acid
CID 175366280
oxalic acid;zinc;hydrate
CID 71311498

Frequently Asked Questions

What is the IUPAC name of oxalic acid cyanide?
The IUPAC name of oxalic acid cyanide (CID 172864247) is oxalic acid cyanide.
What is the SMILES notation for oxalic acid cyanide?
The canonical SMILES for oxalic acid cyanide is O=C(O)C(=O)O.[C-]#N.
What is the InChIKey of oxalic acid cyanide?
The InChIKey is ZTRDRVAAZRJIDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H2O4.CN/c3-1(4)2(5)6;1-2/h(H,3,4)(H,5,6);/q;-1.
What are the key properties of oxalic acid cyanide?
oxalic acid cyanide has a molecular weight of 116.05 g/mol, XLogP of -0.75, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid cyanide is sourced from PubChem (CID 172864247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).